Chemoinformaics analysis of Phenol, 2-ethenyl-6-methoxy-


Molecular Weight 150.177 nRot 2
Heavy Atom Molecular Weight 140.097 nRig 7
Exact Molecular Weight 150.068 nRing 1
Solubility: LogS -2.29 nHRing 0
Solubility: LogP 2.349 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 23.3019
nHD 1 BPOL 11.7681
QED 0.699
Synth 2.093
Natural Product Likeliness 0.607
NR-PPAR-gamma 0.891
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.007
HIA 0.004
CACO-2 -4.456
MDCK 0.0000304
BBB 0.615
PPB 0.893633
VDSS 0.867
FU 0.0917746
CYP1A2-inh 0.799
CYP1A2-sub 0.922
CYP2c19-inh 0.233
CYP2c19-sub 0.83
CYP2c9-inh 0.098
CYP2c9-sub 0.889
CYP2d6-inh 0.142
CYP2d6-sub 0.903
CYP3a4-inh 0.073
CYP3a4-sub 0.331
CL 12.138
T12 0.855
hERG 0.017
Ames 0.1
ROA 0.813
SkinSen 0.853
Carcinogencity 0.823
EI 0.989
Respiratory 0.682
NR-Aromatase 0.334
Antiviral No
Prediction 0.891738